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NCID-ZINC04777485

 MMsINC code: MMs02404702
Type: Neutral
Formula: C28H43O3P
SMILES:   P(Oc1ccccc1C(CC)C)(Oc1cc(ccc1)C(CC)C)(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C28H43O3P/c1-9-22(4)24-14-13-15-25(18-24)30-32(29,20-21(3)19-28(6,7)8)31-27-17-12-11-16-26(27)23(5)10-2/h11-18,21-23H,9-10,19-20H2,1-8H3/t21-,22-,23-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.623 g/mol  logS: -9.53288  SlogP: 8.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117283  Sterimol/B1: 2.31338  Sterimol/B2: 2.79828  Sterimol/B3: 5.63545
  Sterimol/B4: 11.4493  Sterimol/L: 17.0842 
 
 Surface and Volume Properties
  Accessible surface: 734.453  Positive charged surface: 482.329  Negative charged surface: 252.123  Volume: 489.875
  Hydrophobic surface: 585.365  Hydrophilic surface: 149.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.